4-ethyl-N-{[1-(2-hydroxypropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

• ChemBase ID: 544365
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(NCC1=CCN(CC(O)C)CC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)NCC1=CCN(CC1)CC(O)C
• InChI: InChI=1S/C18H26N2O2/c1-3-15-4-6-17(7-5-15)18(22)19-12-16-8-10-20(11-9-16)13-14(2)21/h4-8,14,21H,3,9-13H2,1-2H3,(H,19,22)
• InChIKey: RFZSWZSUMPPGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-{[1-(2-hydroxypropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide
• IUPAC Traditional name: 4-ethyl-N-{[1-(2-hydroxypropyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}benzamide
• Synonyms: 4-ethyl-N-{[1-(2-hydroxypropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94398326
• LogD (pH = 7.4): 0.77456415
• Log P: 2.0477138
• Molar Refractivity: 91.2745 cm^3
• Polarizability: 34.516296 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -3.02
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6